Geometry & MOs

Info

ID:	299970
PubChem CID:	118043610
Reduced:	ClS2F3N3O4C17H20 (1)
Stoich.:	AB2C3D3E4F17G20 (1)
Weight, g/mol:	892.331445
ΔH_f, kcal/mol:	-261.61
Dipole, Da:	3.84
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.128189
Charge, e:	0

Chem-info

IUPAC name:

5-[3-[3-[7,10-bis[3-(3-pyrimidin-5-ylphenyl)phenyl]fluoranthen-8-yl]phenyl]phenyl]pyrimidine

Drug info:

PubChemData

Smile

CCN(C1=C(N=C(S1)C2=C[N+](=CC=C2)O)Cl)C(=O)CCS(=O)(=O)CCCC(F)(F)F

DOS

IR

Vibrations